Home / Publications / Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene

Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene

Tatyana N Gribanova 1
Tatyana N Gribanova
, 
Ruslan Mikhailovich Minyaev 1
Ruslan Mikhailovich Minyaev
, 
Vladimir Isaakovich Minkin 1
Vladimir Isaakovich Minkin
10.1070/MC1998v008n04ABEH000981
Published 1998-09-10
Communication , Volume 8, Issue 4, 138-139
0
Share
Cite this
GOST
 | 
Cite this
GOST Copy
Gribanova T. N., Minyaev R. M., Minkin V. I. Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene // Mendeleev Communications. 1998. Vol. 8. No. 4. pp. 138-139.
GOST all authors (up to 50) Copy
Gribanova T. N., Minyaev R. M., Minkin V. I. Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene // Mendeleev Communications. 1998. Vol. 8. No. 4. pp. 138-139.
RIS
 | 
Cite this
RIS Copy
TY - JOUR
DO - 10.1070/MC1998v008n04ABEH000981
UR - https://mendcomm.colab.ws/publications/10.1070/MC1998v008n04ABEH000981
TI - Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene
T2 - Mendeleev Communications
AU - Gribanova, Tatyana N
AU - Minyaev, Ruslan Mikhailovich
AU - Minkin, Vladimir Isaakovich
PY - 1998
DA - 1998/09/10
PB - Mendeleev Communications
SP - 138-139
IS - 4
VL - 8
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors) Copy
@article{1998_Gribanova,
author = {Tatyana N Gribanova and Ruslan Mikhailovich Minyaev and Vladimir Isaakovich Minkin},
title = {Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene},
journal = {Mendeleev Communications},
year = {1998},
volume = {8},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1070/MC1998v008n04ABEH000981},
number = {4},
pages = {138--139},
doi = {10.1070/MC1998v008n04ABEH000981}
}
MLA
Cite this
MLA Copy
Gribanova, Tatyana N., et al. “Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene.” Mendeleev Communications, vol. 8, no. 4, Sep. 1998, pp. 138-139. https://mendcomm.colab.ws/publications/10.1070/MC1998v008n04ABEH000981.

Abstract

Concerted low-energy barrier (3.7 kcal mol–1) double proton exchange in 1,4-dihydroxy-2,3-diformylbuta-1,3-diene has been predicted using ab initio [MP2(fc)/6-31G**] calculations.

References

1.
Isomerization and unimolecular dissociation channels of the oxalic acid monomer
Bock C.W., Redington R.L.
Journal of Chemical Physics, 1986
3.
An ab initio investigation of the double proton shift in azophenine
Holloway M.K., Reynolds C.H., Merz K.M.
Journal of the American Chemical Society, 1989
7.
10.1070/MC1998v008n04ABEH000981_bib7
Minkin
Quantum Chemistry of Organic Compounds. Mechanisms of Reactions, 1990
8.
10.1070/MC1998v008n04ABEH000981_bib8
Minkin
Molecular Design of Tautomeric Compounds, 1988
9.
General atomic and molecular electronic structure system
Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A.
Journal of Computational Chemistry, 1993
10.
Bent Hydrogen Bonds and Proton Transfers
Scheiner S.
Accounts of Chemical Research, 1994
11.
A new possibility of chemical bonding: vibrational stabilization of IHI
Manz J., Meyer R., Pollak E., Römelt J.
Chemical Physics Letters, 1982
12.
On the collinear I + HI and I + muI reactions
Manz J., Römelt J.
Chemical Physics Letters, 1981